St Andrews Research Repository

St Andrews University Home
View Item 
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  •   St Andrews Research Repository
  • University of St Andrews Research
  • University of St Andrews Research
  • University of St Andrews Research
  • View Item
  • Login
JavaScript is disabled for your browser. Some features of this site may not work without it.

Structure and dynamics of iron pentacarbonyl

Thumbnail
View/Open
Portius_2019_Organometallics_Structure_VoR.pdf (2.523Mb)
Date
11/11/2019
Author
Portius, Peter
Buehl, Michael
George, Michael
Grevels, Friedrich-Wilhelm
Turner, James
Keywords
QD Chemistry
DAS
Metadata
Show full item record
Abstract
The dynamics of CO ligand scrambling in Fe(CO)5 has been investigated by linear infrared spectroscopy in supercritical xen-on solution. The activation barrier for the Berry pseudorotation in Fe(CO)5 was determined experimentally as Ea = 2.5(±0.4) kcal mol−1 by quantitative analysis of the temperature-dependent spectral line-shape. This compares well with the range of Ea / (kcal mol−1) = 2.0 to 2.3 calculated by various DFT methods, and a value of 1.6(±0.3) previously obtained from 2D-IR measurements by Harris et al. (Science, 2008, 319, 1820). The involvement of Fe(CO)5···Xe interactions in the ligand scrambling process was tested computationally at the BP86-D3/AE2 level and found to be negligible.
Citation
Portius , P , Buehl , M , George , M , Grevels , F-W & Turner , J 2019 , ' Structure and dynamics of iron pentacarbonyl ' , Organometallics , vol. 38 , no. 21 , pp. 4288-4297 . https://doi.org/10.1021/acs.organomet.9b00559
Publication
Organometallics
Status
Peer reviewed
DOI
https://doi.org/10.1021/acs.organomet.9b00559
ISSN
0276-7333
Type
Journal article
Rights
Copyright © 2019 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
Description
This work was supported by the European Union through a Marie Curie IntraEuropean Fellowship (PP, FP6-502440).
Collections
  • University of St Andrews Research
URI
http://hdl.handle.net/10023/18904

Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.

Advanced Search

Browse

All of RepositoryCommunities & CollectionsBy Issue DateNamesTitlesSubjectsClassificationTypeFunderThis CollectionBy Issue DateNamesTitlesSubjectsClassificationTypeFunder

My Account

Login

Open Access

To find out how you can benefit from open access to research, see our library web pages and Open Access blog. For open access help contact: openaccess@st-andrews.ac.uk.

Accessibility

Read our Accessibility statement.

How to submit research papers

The full text of research papers can be submitted to the repository via Pure, the University's research information system. For help see our guide: How to deposit in Pure.

Electronic thesis deposit

Help with deposit.

Repository help

For repository help contact: Digital-Repository@st-andrews.ac.uk.

Give Feedback

Cookie policy

This site may use cookies. Please see Terms and Conditions.

Usage statistics

COUNTER-compliant statistics on downloads from the repository are available from the IRUS-UK Service. Contact us for information.

© University of St Andrews Library

University of St Andrews is a charity registered in Scotland, No SC013532.

  • Facebook
  • Twitter